title: Spectral and quantum chemical studies on 1,3-bis(N(1)-4-amino-6-methoxypyrimidinebenzenesulfonamide-2,2,4,4-ethane-1,2-dithiol)-2,4-dichlorocyclodiphosph(V)azane and its erbium complex.
abstract: Novel 1,3-bis(N(1)-4-amino-6-methoxypyrimidine-benzenesulfonamide-2,2,4,4-ethane-1,2-dithiol)-2,4-dichlorocyclodiphosph(V)azane (L), was prepared and their coordinating behavior towards the lanthanide ion Er(III) was studied. The structures of the isolated products are proposed based on elemental analyses, IR, UV-VIS., (1)H NMR, (13)C NMR, (31)P NMR, SEM, XRD, mass spectra, effective magnetic susceptibility measurements and thermogravimetric analysis (TGA). Computational studies have been carried out at the DFT-B3LYP/6-31G(d) level of theory on the structural and spectroscopic properties of L and its binuclear Er(III) complex. Different tautomers of the ligand were optimized at the ab initio DFT level. Keto-form structure is about 17.7 kcal/mol more stable than the enol form (taking zpe correction into account). Simulated IR frequencies were scaled and compared with that experimentally measured. TD-DFT method was used to compute the UV-VIS spectra which compared by the measured electronic spectra.
authors.affiliation: Department of Chemistry, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
authors.forename: Muneerah M
authors.initials: MM
authors.lastname: Al-Mogren
authors.forename: Abdel-Nasser M A
authors.initials: AN
authors.lastname: Alaghaz
authors.forename: Tarek M
authors.initials: TM
authors.lastname: El-Gogary
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry*; D004871:Erbium / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D009943:Organophosphorus Compounds / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet; D013422:Sulfamonomethoxine / Q000737:chemistry*; D013449:Sulfonamides / Q000737:chemistry*
chemical_list: D056831:Coordination Complexes; D009943:Organophosphorus Compounds; D013449:Sulfonamides; D004871:Erbium; D013422:Sulfamonomethoxine
keywords: B3LYP; Dichlorocyclodiphosph(V)azane; Sulfamonomethoxine Er(III) complex; TD-DFT